National Bureau of Standards Library, E-01 Admin. Bldg,, / SEP 3 1988 Aiiiog k i c r . NAT’L INST OF STANDARDS & TECH R.I.C. NSRDS-NBS 6 All 102146195 /NSRDS-NBS QC100 .U573 V6;1967 C.1 NBS-PUB-C 1964 NBS PUBLICATIONS Tables of Molecular Vibrational Frequencies Part 1. U.S. DEPARTMENT OF COMMERCE NATIONAL BUREAU OF STANDARDS
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National Bureau of Standards
Library, E-01 Admin. Bldg,, /SEP 3 1988 Aiiiog
k i c r .
NAT’L INST OF STANDARDS & TECH R.I.C. NSRDS-NBS 6
All 102146195/NSRDS-NBSQC100 .U573 V6;1967 C.1 NBS-PUB-C 1964
NBS
PUBLICATIONS
Tables of Molecular Vibrational
Frequencies
Part 1.
U.S. DEPARTMENT OF COMMERCE
NATIONAL BUREAU OF STANDARDS
National Standard Reference Data Series-
National Bureau of Standards
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Tables of
Molecular Vibrational FrequenciesPart 1.
UNITED STATES DEPARTMENT OF COMMERCEAlexander B. Trowbridge, Acting Secretary,
NATIONAL BUREAU OF STANDARDS A. V. Astin, Director
Takehiko Shimanouchi
University of Tokyo
Tokyo, Japan
NSRDS-NBS 6
National Standard Reference Data Series-
National Bureau of Standards 6
(Category 3— Atomic and Molecular Properties)
Issued March 1, 1967
For sale by the Superintendent of Documents, U.S. Government Printing Office
Washington, D.C., 20402 - Price 40 cents
NATIONAL BUREAU OF STANDARDS
JUN 9 1970
tod ) n
U A 7 ?
m
/ ^7
1
? /
Cop. 'L
Library of Congress Catalog Card Number: 66—60085
Foreword
The National Standard Reference Data System is a government-wide effort to give to the
technical community of the United States optimum access to the quantitative data of physical
science, critically evaluated and compiled for convenience. This program was established in
1963 by the President’s Office of Science and Technology, acting upon the recommendation of the
Federal Council for Science and Technology. The National Bureau of Standards has been as-
signed responsibility for administering the effort. The general objective of the System is to
coordinate and integrate existing data evaluation and compilation activities into a systematic, com-
prehensive program, supplementing and expanding technical coverage when necessary, establish-
ing and maintaining standards for the output of the participating groups, and providing mecha-
nisms for the dissemination of the output as required.
The NSRDS is conducted as a decentralized operation of nation-wide scope with central co-
ordination by NBS. It comprises a complex of data centers and other activities, carried on in
government agencies, academic institutions, and nongovernmental laboratories. The independent
operational status of existing critical data projects is maintained and encouraged. Data centers
that are components of the NSRDS produce compilations of critically evaluated data, critical re-
views of the state of quantitative knowledge in specialized areas, and computations of useful
functions derived from standard reference data.
For operational purposes, NSRDS compilation activites are organized into seven categories
as listed below. The data publications of the NSRDS, which may consist of monographs, loose-
leaf sheets, computer tapes, or any other useful product, will be classified as belonging to one
or another of these categories. An additional “General” category of NSRDS publications will
include reports on detailed classification schemes, lists of compilations considered to be Standard
Reference Data, status reports, and similar material. Thus, NSRDS publications will appear in
the following eight categories:
Category
1
2
3
4
5
6
7
8
Title
General
Nuclear Properties
Atomic and Molecular Properties
Solid State Properties
Thermodynamic and Transport Properties
Chemical Kinetics
Colloid and Surface Properties
Mechanical Properties of Materials
The present compilation is in category 3 of the above list. It constitutes the sixth publication
in a new NBS series known as the National Standard Reference Data Series.
A compilation of vibrational frequency data for selected molecules is being conductedat the University of Tokyo in cooperation with the National Standard Reference Data Pro-
gram of the National Bureau of Standards as a part of an international effort to compile andevaluate physical and chemical data. This report, first of a series of annual reports, con-
tains fundamental vibrational frequencies of 59 molecules together with vibrational assign-
ments, sources of data, brief comments, and citations of references. The fundamentalfrequencies are obtained mainly from the infrared and Raman spectra. When these are
not available, other experimental data such as microwave results are taken into account.The selection of vibrational fundamentals from observed spectral data is based uponcareful studies of the spectral data and comprehensive mathematical analyses. Thesetables were designed to provide a concise summary needed for the computation of ideal
gas thermodynamic properties. They may also provide a convenient source of informationto those who require vibrational energy levels and related properties in molecular spec-troscopy, analytical chemistry, and other fields of physics and chemistry.
v7 CH 2 rock. 898 B 897.7 M 893 VWbi Vh CH 2 wag. 1268 A 1268 S 1265
(liquid)
v» CC1 2 anti, stretch. 758 B 758 VS
a In the spectrum of the liquid CH 2CI 2 , a weak band is found at 1156 cm \ which
may be assigned to this vibration.
References
[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectry. 8, 222 (1962).
[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundram, and F. F. Cleveland, J. Mol. Spectry. 13,
119(1964).
[3] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and C. R. Love, Can. J. Phys. 30,577(1952).
13
217-094 0-67-3
No. 14
Molecule: Dichloromethane-di CHDCI2
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm ~1
(Liquid)r
a P\ CH stretch. 3024 B 3024 3019 M,pv2 CD stretch. 2249 B 2249 2246 M,pv3 CH bend. 1282 B 1282 1276 VW
f 787
P4 CD bend. 778 C) (R-branch)
)778
779 W,p
\ (liquid)
CC1 2 sym. stretch. 692 B 692 682 S,p
V6 CCI2 scissors 283 B 283 M,pa" v2 CH bend. 1223 A 1222.9 1221 VW
Ph CD bend. 890 A 889.8 886 VWPit CCI2 anti, stretch. 738 B 738 725 W,dp
a Due to the strong p» band, the P-branch of this band is blurred out.
References
f 1 ] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectry, 8 , 222 (1962).
[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundram and F. F. Cleveland, J. Mol. Spectry. 13,119 (1964).
14
Molecule: Dichloromethane-<i2 CD2C12
No. 15
Symmetry C2v Symmetry number= 2
Sym.
classNo.
Approximate
.
type of mode
Selected
value of
fre-
quency
Infrared Raman Com ments
cm ~1 cm 1
(Liquid)
a, V\ CD 2 sym. stretch. 2205 B 2205 W 2198 M,p
Vt CD 2 scissors 1006 D a 1006 W a 1052 VW,pV-.\ CC1 2 sym. stretch. 687 B 687 M 677 VS,p
Va CC1 2 scissors 282 C 282 S,p
at V CD 2 twist. 826 C ia 826 VW6, c,i CD 2 anti, stretch. 2304 C 2304 2304 VW
(liquid)
Vi CD 2 rock. 712 D Calculated
from prod-
uct rule.
b-t Vh CD 2 wag. 957 B 957 VSCC1 2 anti, stretch. 727 B 727 VS 716 W
a Palma et al., assigned a Raman line at 1052 cm 1 to this vibrational mode, although
the corresponding band does not appear in the infrared spectrum of CD 2C1 2 in the
gaseous and the liquid states.
References
[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectry. 8 , 222 (1962).
[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundram, and F. F. Cleveland, J. Mol. Spectry. 13 ,
118 (1964).
15
Molecule: Methane CHUNo. 16
Symmetry Td Symmetry number=12
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm ~1
a\ V\ CH4 sym. stretch. 2917 A ia 2917.0
e v-l CH4 deg. deform. 1534 A ia 1533.6
ft V:\ CH4 deg. stretch. 3019 A 3018.9 3018.9
Va CH4 deg. deform. 1306 C 1306.2
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] IR. H. C. Allen, Jr. and E. K. Plyler, J. Chem. Phys. 26, 972 (1957).
[3] R. M. A. Thomas and H. L. Welsh, Can. J. Phys. 38, 1291 (1960).
Molecule: Methane-di CH3DNo. 17
Symmetry C3v Symmetry number= 3
Selected
Sym.
classNo.
Approximate
type of modevalue of
fre-
quency
Infrared Raman Comments
cm ~1 cm ~
1
Ol V\ CH.i sym. stretch. 2945 E12973 M[2914 M FR(2iz-,).
v> CD stretch. 2200 A 2200.0 MV* CH.i sym. deform. 1300 C 1300 M 1306
e V4 CH.i deg. stretch. 3017 B 3016.9 S
v* CH;i deg. deform. 1471 C 1471 Wv« C
H
3 rock. 1155 C 1155 M 1156
References
[1] IR.R. 6. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).
[3] IR. H. C. Allen, Jr., and E. ICPlyler, J. Res. NBS 63, 145 (1959).
[4] IR. L. H. Jones, J. Mol. Spec. 4, 86 (1960).
16
Molecule: Methane-</2
No. 18
ch 2d2
Symmetry C2v Symmetry number= 2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -
1
cm ~1
a t V\ CH2 sym. stretch. 2976 Df 2984 M[2969 M 2974
J2208 W
CD2 sym. stretch. 2202 C| 2196 Wf 1442 W
V3 CH 2 scissors 1436 C1 1430 W
Vi CD2 scissors 1033 C 1033 S 1034
a2 Va CH 2 twist. 1329 C 1329 Wbt v6 CH 2 anti, stretch. 3013 C 3013 S
Vi CH2 rock. 1090 C 1090 S 1090
b2 Vs CD2 anti, stretch. 2234 C 2234 Mv9 CH2 wag. 1234 C 1234 M
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35 , 226 (1957).
Molecule: Methane-d3 CHD3
No. 19
Symmetry C.3 V Symmetry number= 3
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Com ments
cm' 1 cm ~1
a, V\ CH stretch. 2993 C 2993 MV-2 CD.t sym. stretch. 2142 C 2142 M 2141
Vs CD.) sym. deform. 1003 C 1003 Me Vi CD
:ideg. stretch. 2263 C 2263 M 2269
Vs CH bend. 1291 C 1291 M 1299
Vs CD.) deg. deform. 1036 C 1036 S 1046
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35 , 226 (1957).
17
Molecule: Methane-^No. 20
CD4
Symmetry Td Symmetry number= 12
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
a\ Vl CD.| sym. stretch. 2109 B
cm~ x
ia
cm~ l
2108.9
e v2 CD4 deg. deform. 1092 B a 1092 1091.9
ft v3 CD4 deg. stretch. 2259 A 2259.3 2259.3
CD4 deg. deform. 996 B 996.0
a Coriolis interaction between v2 and v4 .
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand.
New York, 1945).
[2] IR. H. M. Kaylor and A. H. Nielsen, J. Chem. Phys. 23, 2139 (1955).
[3] R. G. C. Shepherd and H. L. Welsh, J. Mol. Spectry. 1, 277
(1957).
[4] R. R. A. Olafson, M. A. Thomas, and H. L. Welsh, Can. J. Phys.
39, 419 (1961). *
18
Molecule: Methanol CH3OH (gas)
No. 21
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ x cm ~1
t
a V\ OH stretch. 3681 A 3681 MV2 CH,i deg. stretch. a3005 C 3000 M
CH3 sym. stretch. 2844 A 2844 S
Va CH 3 deg. deform. 1477 B 1477 M OV(C|„).
CH3 sym. deform. 1455 A 1455 Mn OH bend. (vt) 1345 B 1345 S
Vl CH3 rock. (cH )b 1060 D 1060 W
Vh CO stretch. 1033 A 1033 VS 1032 (2)it
a V» CH 3 deg. stretch. a2965 C 2960 S 2955 (4)
I'll) CH3 deg. deform. 1477 B 1477 M ovum.V\\ CH.t rock. ‘1165 CVvi C-O torsion d 270 D 50 ~ 860
a The value obtained by the matrix isolation method [4],
b Buried under the R-branch of very strong CO stretching band centered at 1033
cm" 1[3].
c Frequency in the liquid state (Raman). It is also possible to assign this vibration
to a very weak infrared band at 1230 cm -1. However, the latter assignment is not
consistent with those of related compounds.d See References
[2
]and [5].
References
[1] R.
[2] IR.
[3] IR.
[4] IR.
[5] IR.Th.
[6] Th.
[7] IR.
[8] Th.
[9] IR.Th.
J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10 , 81 (1942).
G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9 , 265 (1957).
M. Van Thiel, E. D. Becker, and G. C. Pimentel, J. Chem. Phys. 27, 95 (1957).
D. G. Burkhard and D. M. Dennison, J. Mol Spectr. 3, 299 (1959).
M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
M. Falk and E. Whalley, J. Chem. Phys. 34 , 1554 (1961) and references cited there.
G. Zerbi, J. Overend, and B. Crawford, J. Chem. Phys. 38 , 122 (1963).
C. Tanaka and T. Shimanouchi, unpublished.
19
Molecule: Methanol CH3OH (liquid)
No. 22
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ l
a V\ OH stretch. 3328 D 3328 vb 3270-3480
v2 CH3 deg. stretch. 2980 C 2980 M 2993 (3)
Vj. CH3 sym. stretch. 2834 C 2834 S 2834(10)
Va CH3 deg. deform. 1480 C 1480 M 1464 (5b) OV(r,0).
v5 CH3 sym. deform. 1450 C 1450 M 1464 (5b)
va OH bend. 1418 C 1418 M,bVl Chf) rock. 1115 C 1115 M 1107 (2)
Vh C-0 stretch. 1030 C 1030 VS 1033 (6)
a" Vy CH3 deg. stretch. 2946 C 2946 S 2940 (9)
Vu) CH3 deg. deform. 1480 C 1480 M 1464 (5b) OVM.Vu CH3 rock. 1165 C 1165(1)
V\2 C-0 torsion 655 D 655 vb
References
[1] R.
[2] R.
[3] IR.
[4] IR.Th.
S. Mizushima, Y. Morino, and G. Okamoto, Bull Chem. Soc. Japan 11, 698 (1936).
G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there.
C. Tanaka and T. Shimanouchi, unpublished.
20
Molecule: Methanol-di CH.jOD (gas)No, 23
Symmetry CsSymmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm~ l
a' V\ OD stretch. 2718 A 2718 MCH3 deg. stretch. 3005 C 3000 M SFl^ of
CH3OH).
v3 CH3 sym. stretch. 2843 A 2843 S
V4 CH3 deg. deform. 1473 B 1473 M OV(*,o).
V5 CH3 sym. deform. 1456 A 1456 MV6 OD bend. 864 A 864 SV7 CH3 rock. 1230 B 1230 WVh CO stretch. 1040 A 1040 VS
na Vi, CH3 deg. stretch. 2965 C 2960 S SF^ of
CH3OH).
Vio CH3 deg. deform. 1473 B 1473 M OVN.Vu CH3 rock. 1160 C 1160 VWVri C-0 torsion 213 E CF[2, 4]
References
[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] IR. C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).
[3] Th. M. Margottin-Maclou, J. Phys. Radium 21 , 634 (1960).
[4] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 ( 1961) and references cited there.
[5] Th. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).
[6] IR.Th. C. Tanaka and T. Shimanouchi, unpublished.
21
217-094 0-67-4
Molecule: Methanol-di CH3OD (liquid)
No. 24
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ l
a' V\ OD stretch. 2467 D 2467 vb 2420-2560
v-l CH3 deg. stretch. 2978 C 2978 M 2992 (3)
V3 CH3 sym. stretch. 2838 C 2838 S 2834(10)
V4 CH3 deg. deform. 1469 C 1469 M 1463 (5b) OV(no).
Vs CHj sym. deform. 1449 C 1449 M 1463 (5b)
v6 OD bend. 940 C 940 M,b 955(1)
V7 CH3 rock. 1231 C 1231 W 1226(0)
VH CO stretch. 1038 C 1038 VS 1029 (6)n
a Vi, CH3 deg. stretch. 2951 C 2951 S 2943 (9)
VlO CH3 deg. deform. 1469 C 1469 M 1463 (5b) OV(r4 ).
Vu CHj rock. 1163 C 1163(1)
Viz C-O torsion 475 D 475 vb
References
[1] R.
[2] R.
[3] IR.R.
[4] IR.Th.
S. Mizushima, Y. Morino, and G. Okamoto, Bull, Chem. Soc. Japan 11, 698 (1936).
G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there
C. Tanaka and T. Shimanouchi, unpublished.
22
No. 25Molecule: Methanol-d.3 CD3OH (gas)
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm~ l
a' V\ OH stretch. 3690 D 3690 S
v2 CD3 deg. stretch. 2260 E a2260 M,sh
Vi CD3 sym. stretch. 2077 C 2077 SV* CD.) deg. deform. 1047 D 1047 Wv3 CD3 sym. deform. 1134 C 1134 VSJ'W OH bend. 1297 C 1297 VSV7 CD.) rock. 858 C 858 MI'M CO stretch. 988 C 988 VS
a" v» CD., deg. stretch. 2235 D 2235 S
J'lO CD3 deg. deform. 1075 C 1075 WV II CDs rock. 877 D 877 MV\L C-0 torsion 256 E CF [1, 3].
a The value used by Margottin-Maclou for her normal coordinate treatment.
References
[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there.
[3] Th. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).
[4] Th. C. Tanaka and T. Shimanouchi, unpublished.
NoMolecule: Methanol-cZ3 CD3OH (liquid)
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ 1
a' V, OH stretch. 3310 D 3310 S,vb 3350 W,vbVi CD3 deg. stretch. 2235 D a2235 M 2230 M,dpV3 CD3 sym. stretch. 2078 C 2078 S 2074 VS,pV4 CD3 deg. deform. 1069 C 1069 W 1072 M,dp OV(i',o).
V3 CD3 sym. deform. 1122 C 1122 VS 1127 M,p
n OH bend. 1391 C 1391 S,b 1360 VW,vbV7 CD3 rock. 882 C 882 M 894 M,dp OV(r'n).
Vh CO stretch. 982 C 982 VS 986 VS,p
a" I'd CD3 deg. stretch. 2213 D a2213 M 2213 VWI'm CD3 deg. deform. 1069 C 1069 W 1072 M,dp OV(v4).
Vn CDs rock. 882 D 882 M 894 M,dp OV(v7 ).
Vu C-0 torsion 665 D 665 S,vb
a The value obtained in the vitreous solid (— 180 °C).
References
[1] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there.
[2] Th. C. Tanaka and T. Shimanouchi, unpublished.
23
Molecule: Methanol-ffi CD3OD (gas)
No. 27
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm~ x
a V\ OD stretch. 2724 D 2724 S
Vz CD3 deg. stretch. 2260 E a2260 SF)^ of
CD3OH).
v3 CD3 sym. stretch. 2080 C 2080 S
V4 CD3 deg. deform. 1024 D 1024 W(vi, v6).
V5 CD3 sym. deform. 1135 C 1135 VSv6 OD bend. (v4 , v7 ) 1060 D 1060 WVi CD3 rock. (v6) 776 C 776 S
Vh CO stretch. 983 C 983 VSa' Vi, CD3 deg. stretch. 2228 D 2228 S
V,0 CD3 deg. deform. 1080 C 1080 Wvu CD3 rock. 892 C 892. WV\2 C-0 torsion 196 E CF[1, 3)
a The value used by Margottin-Maclou for her normal coordinate treatment.
References
[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
[2] IR. M. Falk and E. Whalley. J. Chem. Phys. 34, 1554 (1961).
[3] Th. C. Tanaka and T. Shimanouchi, unpublished.
24
Molecule: Tetrafluoroethylene CF2CF 2
No. 28
Symmetry D2h Symmetry number=4
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ l
dg V\ CC stretch. 1872 C ia 1872 M,pV-l CF2 sym. stretch. 778 C ia 777.9 S,p
V3 CF2 scissors 394 C ia 394 W,pCLu V4 CF2 twist. 190 E ia ia OC [3].
big V3 CF2 anti, stretch. 1340 D ia 1340 VWV6 CF2 rock. 551 D ia 551 M
(liquid)
biu V7 CF2 wag. 406 C 406 S ia
big Vs CF2 wag. 508 D ia 508 S
(liquid)
b-iu Vg CF2 anti, stretch. 1337 C 1337 S ia
Vio CF2 rock. 218 C 218 S ia
b^u Vn CF2 sym. stretch. 1186 C 1186 S ia
Vii CF2 scissors 558 C 558 S ia
References
[1] IR.R. J. R. Nielsen, H. H. Claassen, and D. C. Smith, J. Chem. Phys. 18, 812 (1950).
[2] R. A. Monfils and J. Duchesne, J. Chem. Phys. 18, 1415 (1950).
[3] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52,67 (1954) RP2474.
25
Molecule: Tetrachloroethylene CCI2CCI2
No. 29
Symmetry D2h Symmetry number= 4
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ x cm~ x
(Liquid) (Liquid)
«</ V\ CC stretch. 1571 D ia 1571 (7)p
Vz CC1 2 sym. stretch. 447 D ia 447 (10)p
Vz CCI2 scissors 237 D ia 237 (7)p
Uu V4 CCI2 twist. 110 E ia ia OC(2^= 218X1],
b\g Vh CCI2 anti, stretch. 1000 D ia 1000 (0)
vK CCI2 rock. 347 D ia 347 (4)dp
b\
u
v7 CCI2 wag. 288 D 288 M ia
b'Zg Vh CC12 wag. 512 D ia 512 (4)dp
b-zu V<> CCI2 anti, stretch. 908 C 908 S ia
(CS2 soln.)
CCI 2 rock. 176 C 176 S ia
b:\u Vi\ CCI2 sym. stretch. 777 C 777 S ia
(CS2 soln.)
Viz CCI2 scissors 310 C 310 W ia
References
[1] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954) RP2474.
[2] IR. D. E. Mann, J. H. Meal and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).
[3] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945) and references cited there.
26
No. 30Molecule: Tetrabromoethylene CBr2CBr2
Symmetry D2h Symmetry number= 4
Sym.
classNo.
Approximate! type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ l
(Liquid) (Liquid)
ag Vi CC stretch. 1535 E ia(1547 (2)p
[1515 (l)pFR(2r») [1].
v2 CBr2 sym. stretch. 265 D ia 265 (10)p
v3 CBr2 scissors 144 D ia 144 (l)p
dll v4 CBr2 twist. 66 E ia ia OC [2],
big Vs CBr2 anti, stretch. 880 D ia 880 (l)dp
V6 CBr2 rock. 208 D ia 208 (2)dp
bm V7 CBr2 wag. 245 C 245 S ia
b-Zg Vh CBr2 wag. 464 D ia 464 (l)dp
bzu Vd CBr2 anti, stretch. 766 C 766 S ia
Vio CBr2 rock. 119 C 119 M ia
b3u I'll CBr2 sym. stretch. 635 C 635 S ia
Vvz CBr2 scissors 188 C 188 M ia
References
[1] R. F. E. Malherbe, G. Allen and H. J. Bernstein, Can. J. Chem. 31, 1223 (1953).
[2] IR. D. E. Mann, J. H. Meal, and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).
V, CH2 anti, stretch. 3010 D 3010 (3vb) SF(r>2 , trans
v\ 2 , trans
Vis).
V2 CH2 anti, stretch. 3010 D 3010 (3vb) SFfr'i, trans
vi2 , trans
^13 ).
V3 CH2 sym. stretch. 2960 D 2960 (lOvb) SF)^, trans
Vu trans
v2 ).
V4 CH 2 sym. stretch. 2960 D 2960 (lOvb) SF(v3 , trans
V\, trans
v2).
Vs CH2 scissors 1428 D 1428 S 1421 (3b) SF(v6 ).
Vfi CH2 scissors 1428 D 1428 S 1421 (3b) SF(i/5).
V7 CH2 wag. 1299 C 1299 S 1299 (1)
Vh CH2 wag. 1260 C 1260 S 1259 (3)
Vs CH2 twist. 1190 D 1190 M 1189 (2)p
Vio CH2 twist. 1127 C 1127 M 1128 (l)dp
Vn CC stretch. 1025 C 1025 M 1023 (1)
Vl2 CH2 rock. 923 C 923 S 919 (3)p
V\3 CH2 rock. 856 C 856 S 852 (2)
V\4 CC1 stretch. (v, 5 ) 664 C 664 S 665 (6)
V\s CBr stretch. (ri 4 ) 571 C 571 S 568 (9)p
V\6 CCC1 deform. (vx7 ) 385 C 385 (3)dp
Vl7 CCBr deform, (t^s) 251 D 251 (10) SF(trans vm).
V,H Torsion 107 D 107 (2b)
See references for the trans form.
38
Molecule: Ethyl floride CH3CH 2FNo. 43
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm - 1 cm -1
(Liquid)
a' *9 CH3 deg. stretch. 3003 D 3003 VS 2986 VS,dp OV(l92,I9 3 ).
*9 CH2 sym. stretch. 2941 D 2941 2941 VS,p
V3 CH3 sym. stretch. 2915 D 2915 S 2921 M*9 CH2 scissors 1479 C 1479 M 1480 W,b,dp
Vf> CH3 deg. deform. 1449 D 1449 S 1458 M,b,dp OV(rH ).
Va CH3 sym. deform. 1395 C 1395 S 1393 W,p*9 CH 2 wag. 1365 D 1365 M 1365 VW
(liquid)
Vh CH3 rock. 1108 C 1108 VS 1103 S,p
Vi> CC stretch. 1048 D 1048 VS 1041 M,b,dp
*9o CF stretch. 880 B 880 VS 873 VS,p
*9i CCF deform. 415 C 415 419 W,pn
a *92 CH2 anti, stretch. 3003 D 3003 VS 2986 VS,dp OV(*/| ,^ 13 ).
*93 CH3 deg. stretch. 3003 D 3003 VS 2986 VS,dp OV(i/| ,*' l2 ).
*94 CIL deg. deform. 1449 D 1449 S 1458 M,b,dp OV(.*).
*95 CH2 twist. 1277 C 1277 1276 W,b,dp
*9fi CH3 rock. 1048 D 1048 VS 1041 M,b,dp OVlt'o).
V|7 CH 2 rock. 810 C 810 W 815 VW*9 H Torsion 243 B 242.7
References
[1] IR.R. D. C. Smith, R. A. Saunders, J. Rud Nielsen, and E. E. Ferguson, J. Chem. Phys.
20, 847 (1952).
[2] IR. E. Catalano arid K. S. Pitzer, J. Phys. Chem. 62, 873 (1958).
[3] IR. G. Sage and W. Klemperer, J. Chem. Phys. 39, 371 (1963).
39
Molecule: Ethyl chloride CH3CH 2C1
No. 44
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm~ l
(Liquid)
a' V\ CH3 deg. stretch. 2983 D 2983 S 2966 (10)p
V2 CH2 sym. stretch. 2946 B 2945.8 S 2933 (10)p
v3 CH3 sym. stretch. 2890 D 2890 S 2880 (4)p
v4 CH2 scissors 1452 D 1452 VS 1452 (2)p OV(i/5 ,rH ).
V-D CH3 deg. deform. 1452 D 1452 VS 1452 (2)p OV(r4,i'i4).
V6 CR, sym. deform. 1383 C 1383 VS 1380
v7 CH2 wag. 1287 C 1287 VS 1280
Vs CH3 rock. 1080 D 1080 W 1072 (l)p
Vy CC stretch. 972 D 972 VS 970 (lb)p
Vio CC1 stretch. 676 B 676 VS 658 (8)p
I'll CCC1 deform. 336 B 336 VS 335 (2)pn
a V\2 CH2 anti, stretch. 3012 D 3012 S 3020 (7)dp
Vl 3 CH3 deg. stretch. 2983 D 2983 S 2983 (7)dp
Vl4 CH3 deg. deform. 1452 D 1452 VS 1452 (2)p OV(r4 ,r5 ).
Vl5 CH 2 twist. 1244 E 1244
Vl6 CH3 rock. 972 D 972 VS 970 (l)p OV(r>9 ).
Vn CH2 rock. 785 A 785.1 MVis Torsion 243 B 243 W
References
[1] IR.R. L. W. Daasch, C. Y. Liang, and J. Rud Nielsen, J. Chem. Phys. 22, 1293 (1954).
[2] R. G. Allen and H. J. Bernstein, Can. J. Chem. 32, 1124 (1954).
[3] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857(1961).
[5] IR. N. T. McDevitt, A. L. Rozek. F. F. Bentley, and A. D. Davidson. J. Chem. Phys.
42, 1173 (1965).
40
No. 45Molecule: Ethyl bromide CH 3CH 2Br
Symmetry Cs Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm
~
l cm -1
(Liquid)
a' V\ CH3 deg. stretch. 2988 C 2988 S 2971 (2b)p OV(r, 3 ).
Vz CH2 sym. stretch. 2937 B 2936.5 S 2924 (2)p
r3 CH 3 sym. stretch. 2880 B 2879.8 S
CH 2 scissors 1451 D 1451 M 1442 (2b)dp OV(i'5 ,ri 4 ).
Cr, CH3 deg. deform. 1451 D 1451 M 1442 (2b)dp OV(r'4 ,i'i 4 ).
V6 CH3 sym. deform. 1386 B 1386 M
Vl CH2 wag. 1252 Ef 1258 VS(1247 VS
1248 (2b)p FR(r9 + i'i i ).
CH3 rock. 1061 D 1061 VW 1069 (l)p
r9 CC stretch. 964 B 964 S 960 (lb)dp
Vio CBr stretch. 583 B 583 VS 560 (10)p
I'll CCBr deform. 290 B 290 S 293 (3)p
a" ri2 CH2 anti, stretch. 3018 B 3018 S
ri3 CH3 deg. stretch. 2988 C 2988 S 2971 (2b)p OV(v,).
Pl4 CH3 deg. deform. 1451 D 1451 M 1442 (2b)dp
V\r> CH2 twist. 1248 E CF.
rie CH3 rock. 964 D 964 S 960 (lb)dp OV(rs ).
Pl7 CH2 rock. 770 B 770 MVl» Torsion 247 B 247
Note. The CH 2 twisting frequency, i'is, was calculated from the modified Urey-
Bradley force constants which were transferred from hydrocarbons and halogeno-
ethanes [5].
References
[1] R.
[2] R.
[3] IR.
[4] IR.
[5] IR.Th.
[6] IR.
J. Wagner, Zeit. Phys. Chem. B40, 439 (1938).
J. K. Brown and N. Sheppard, Trans. Faraday Soc. 50, 535 (1954).
R. N. Dixon, Spectrochim. Acta 9, 59 (1957).
N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys.
42, 1173 (1965).
T. Shimanouchi and S. Takayama, unpublished.
S. Kinumaki and Y. Musha, unpublished.
41
Molecule: Ethane CH3CH3
No. 46
Symmetry D3d Symmetry number= 6
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm~ l
12899.2 S,pCllg V\ CH3 sym. stretch. 2915 E ia
12955.1 S,pFR(2r„).
v2 CH3 sym. deform. 1400 E ia OC [1, 2],
V3 CC stretch. 993 A ia 993.0 S,p
U\u V4 Torsion. 275 D ia ia CF. a
a.2u Vs CH3 sym. stretch. 2915 E12954.0 S
(2895.6 M ia FR(i/8 + vu ).
V6 CH3 sym. deform. 1379 A 1379.2 W ia
eu v7 CH3 deg. stretch. 2995 A 2995.5 M ia
Vh CH3 deg. deform. 1472 A 1472.2 S ia
Vi, CH3 rock. 822 A 821.52 S ia
eg Vio CH3 deg. stretch. 2955 C ia 2963 W(liquid)
Vu CH3 deg. deform. 1460 C ia 1460 M,dp(liquid)
V\2 CH3 rock. 1190 E ia OC [1, 2].
a Calculated from specific heat data.
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945) and references cited there.
[2] IR. L. G. Smith, J. Chem. Phys. 17, 139 (1949).
|3] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
42
Molecule: Ethane-de CD3CD3No. 47
Symmetry D3d Symmetry number= 6
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm -1 cm -1
(Liquid)
dig V\ CD3 sym. stretch. 2100 E ia(2147 S
[2083 SFR(2r„).
v2 CD3 sym. deform. 1158 C ia 1158 MVi CC stretch. 852 C ia 852 S
&\
U
V4 Torsion 200 D ia ia CF.a
d2u Vi CD3 sym. stretch. 2095 E(2087.3 S
[2139.7ia FR(i'h + l^n).
V6 CD3 sym. deform. 1077 A 1077 S ia
V7 CD3 deg. stretch. 2236 A 2236 S ia
Vh CD3 deg. deform. 1082 A 1082 S ia
Vg CD3 rock. 594 A 593.7 S ia
V\o CD3 deg. stretch. 2225 C ia 2225 S,b
I'll CD3 deg. deform. 1055 C ia 1055 M,bV\2 CD3 rock. 970 C ia 970 W,b
a Calculated from specific heat data.
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945) and references cited there.
[2] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
43
Molecule: Dimethylether CH3OCH3No. 48
Symmetry C2 V Symmetry number= 2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ ]
(Gas) (Liquid)
a 1 V\ CH ;t deg. stretch. 2996 B 2996 S 2989 S
Vz CH.( sym. stretch. 2817 B 2817 S 2815 VS,p
V-A CH j deg. deform. 1464 D 1464 MVa CH.( sym. deform. 1452 D 1452 M 1452 S,dp
CH ;i rock. 1244 B 1244 WVti CO sym. stretch. 928 B 928 S 922 S,p
Vi COC deform. 418 C 418 M 428 M,p
a-z VH CH.j deg. stretch. 2952 C ia 2952 S
v» CH3 deg. deform. 1464 D ia SF(i/3 ).
Vm CHj rock. 1150 C ia 1150 M,d
I'll C-0 torsion 203 E ia CF [3J.
6 , Viz CH 3 deg. stretch. 2996 B 2996 S 2989 S OV(iq).
V\A CH3 sym. stretch. 2817 B 2817 S 2815 VS,p OV(»A>).
Vu CH.i deg. deform. 1464 D 1464 M OV(v:i ).
Vlo CH.t sym. deform. 1452 D 1452 M 1452 S,dp OV{v4 ).
Vm CH3 rock. 1227 C 1227 WVn CO anti, stretch. 1102 B 1102 VS 1104 M,dp
bz VlH CH3 deg. stretch. 2925 B 2925 S
Vm CH3 deg. deform. 1464 D 1464 M OV(v:i ).
Vzu CH3 rock. 1179 B 1179 VS 1170 sh
Vzi C-0 torsion 242 C 242 W 2
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand,
New York, 1945).
[2] R. R. C. Taylor and G. L. Vidale, J. Chem. Phys. 26, 122 (1957).
[3] IR.R. Y. Kanazawa and K. Nukada, Bull. Chem. Soc. Japan 35 , 612 (1962).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962).
[5] Th. T. Shimanouchi and M. Oka, unpublished.
44
Molecule: Dimethylether-d.3 CH3OCD3No. 49
Symmetry Q Symmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm~ l
(Gas)
a' V\ CH3 deg. stretch. 2992 B 2992 S
v2 CH3 sym. stretch. 2819 B 2819 S
v-.i CD3 deg. stretch. 2244 B 2244 S
v4 CD3 sym. stretch. 2058 B 2058 S
vr, CH3 deg. deform. 1465 C 1465 MV8 CH3 sym. deform. 1453 C 1453 MV1 CH3 rock. 1212 B 1212 MVh CO anti, stretch. 1156 C 1156 VS
CD3 sym. deform. 1111 B 1111 S
V\o CD3 deg. deform. 1061 C 1061 MVu CD3 rock. 947 C 947 WVyz CO sym. stretch. 860 C 860 M^13 COC deform. 395 E CF [2],
ft
a ^14 CH3 deg. stretch. 2932 B 2932 S
P\r, CD3 deg. stretch. 2189 B 2189 S
Vui CH3 deg. deform. 1462 D 1462 MV\7 CH3 rock. 1156 C 1156 VS OV(r>K ).
V I
K
CD3 deg. deform. 1061 C 1061 M OV(n,„).
I'm CD3 rock. 901 C 901 WV20 CH3 - 0 torsion 227 E CF [2],
V2 \ CD 3 - 0 torsion 164 E CF [2].
References
[f] IR. J. P. Perchard, Theses faculte des sciences de L’universite de "Paris (1962).
[2] Th. T. Shimanouchi and M. Oka, unpublished.
45
Molecule: Malononitrile NCCH2CNNo. 50
Symmetry C2V Symmetry number= 2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm -1
(Liquid) (Liquid)
Oi V\ CH2 sym. stretch. 2935 C 2935 VS 2929 (5)
V2 C = N sym. stretch. 2275 C 2275 M 2263 (7) SF(r9 ).
V3 CH2 scissors 1395 C 1395 VS 1386 (4)
V4 CC sym. stretch. 890 C 890 S 892 (5)
v5 CCC deform. 582 C 582 M 574 (3b)
ve CCN bend. 167 C 167(10)
a2 V7 CRi twist. 1220C 1220 VW 1214(3)
Vs CCN bend. 366 C a371 M 367(10) SF(r12).
Vs C = N anti, stretch. 2275 C 2275 M 2265 (7) SFfo).
ViO CH 2 wag. 1318 C 1318 W 1310(2)
Vu CC anti, stretch. 982 C 982 S 975(1)
V\2 CCN bend. 366 C 366 S 367(10) SF(hO.
bz V\3 CH2 anti, stretch. 2968 C 2968 VS 2960(1)
V\4 CH2 rock. 933 C 933 M*^15 CCN bend. 337 C 337 S
a Activated only in solid phase.
References
[1] IR.R.Th. T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20, 829 (1964).
[2] R. K. W. F. Kohlrausch and G. Prinz Ypsilanti, Zeits. Physik. Chemie B. 29, 274
(1934).
46
No. 51
Molecule: Malononitrile-cf2 NCCD2CN
Symmetry C2v Symmetry number=2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm ~1 cm ~
1
(Liquid) (D 20 soln.)
ai Vl CD 2 sym. stretch. 2146 C 2146 S 2146 (4)
v> C = N sym. stretch. 2272 C 2272 M 2273 (8) SF(r„).
V:\ CD -2 scissors 1037 C 1037 S 1033 (3)
Va CC sym. stretch. 858 C 858 M 854 (5)
V:, CCC deform. 577 C 577 M 581 (2)
Vh CCN bend. 163 C 163 (4)
a> Vi CD 2 twist. 892 C 892 VW 892 (1)
V» CCN bend. 356 C 356 (4) SF(r> 2 ).
6. C = N anti, stretch. 2272 C 2272 M 2273 (8) SF(c2 ).
(1142 M (1130 (0.5)I'll) CD 2 wag. 1153 C
1 1165 M 1 1162 (0.5)FR(c, 4 + Viz).
V 11 CC anti, stretch. 829 C 829 M 828 (1)
Vvi CCN bend. 356 C 356 S 356 (4) SF(i'n).
b> Vt:\ CD 2 anti, stretch. 2230 C 2230 S 2228 (2)
V\A CD 2 rock. 795 C 795 WV\:> CCN bend. 302 C 302 (1)
Reference
[1] IR.R.Th. T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20 , 829 (1964).
47
Molecule: Ethylcyanide CH3CH2CNNo. 52
Symmetry CsSymmetry number= 1
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm -1
(Liquid) [1] (Liquid) [1]
a' V\ CH3 deg. stretch. 3001 C 3001 VS 2999 S OV(r 14).
v-l CH2 sym. stretch. 2955 C 2955 VS 2949 VS,p
v3 CH3 sym. stretch. 2900 C 2900 S 2898 S,p
V4 C = N stretch. 2254 C 2254 VS 2251 VS,p
Vo CH3 deg. deform. 1465 C 1465 S 1466 VS,p SF(pie).
V6 CH2 scissors 1433 C 1433 S 1436 M,p
Vi CH3 sym. deform. 1387 B 1387 M 1374 VW,pVs CH 2 wag. 1319 B 1319 M 1322 W,pVs C — CN stretch. 1077 B 1077 S 1078 M,pVi0 CC stretch. 1005 B 1005 M 1010 S,p
Vu CH3 rock. 836 B 836 W 838 S,p
Vl2 CCC deform. 545 B 545 M 548 M,p
Vl3 CCN bend. 226 B 226 M 226 M,p//
a V\4 CH3 deg. stretch. 3001 C 3001 VS 2999 S OV(i/,)
Vl5 CH2 anti, stretch. 2849 C 2849 S 2850 MV-16 CH3 deg. deform. 1465 C 1465 S 1466 VS,dp
Vl7 CH2 twist. 1256 B 1256 VW 1270 VW,dpVis CH3 rock. 1022 E CFVis CH2 rock. 786 B 786 M 784 VW,dpV20 CCN bend. 378 B 378 M 378 M,dpV2 1 CH3 torsion 274 C 274 W
References
[1] IR.R. N. E. Duncan and G. J. Janz, J. Chem. Phys. 23, 434 (1955).
[2] IR.R.Th. T. Fujiyama and T. Shimanouchi, unpublished.
48
No. 53
Molecule: Propane CH3CH2CH3
Symmetry C2v Symmetry number= 2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ l cm -'
(Matrix (Liquid)
isolation)
«1 Vi CH :j deg. stretch. 2962 C 2962 S SF(^15,^22)-
1'2 CH :j sym. stretch. 2876 C 2876 S OV(r3),
SF(^ih).
V:\ CH 2 sym. stretch. 2876 C 2876 S OVM.Va CH;[ deg. deform. 1470 C 1470 S SFft'w, ^ 4 ).
v5 CH 2 scissors 1449 C 1449 W(solid)
vH CH ;)sym. deform. 1388 B 1388 M
V! CH.) rock. 1154 B 1154 M 1152 Wv» CC stretch. 870 B 870 S 867 S
CCC deform. 371 B 370.6 375 W(gas)
a> VlU CH;, deg. stretch. 2967 C ia 2967 MI'll CH;t deg. deform. 1451 C ia 1451 S
V\2 CH 2 twist. 1278 C ia 1278 Wt'l.s CH :i rock. 940 D ia 940 VWV\A CH
:itorsion 200 E ia CF [7J.
b> V i:> CH.t deg. stretch. 2962 C 2962 S SF(r>i,^22).
^IK CH;t sym. stretch. 2876 C 2876 S SF(ja>).
V\7 CH. t deg. deform. 1470 C 1470 S SF(r>4, p24 ).
VlH CH :isym. deform. 1375 B 1375 S
V ill CH 2 wag. 1336 B 1336 M 1338 MV>n CC stretch. 1051 B 1051 M 1054 MVll CH3 rock. 918 B 918 M
b. V22 CH.t deg. stretch. 2962 C 2962 S SF(i/,,i/, 5 ).
V2-A CH 2 anti, stretch. 2910 C 2910 S
V2A CH :t deg. deform. 1470 C 1470 S SF( ^4,^17 ).
V>:, CH:irock. 1186 B 1186 M
V2* CH 2 rock. 741 B 741 S
U27 CH:itorsion 220 CF [7J.
References
[1] IR. D. M. Gates, J. Chem. Phys. 17, 393 (1949).
[2] IR. H. L. McMurry, V. Thornton, and F. E. Condon, J. Chem. Phys. 17, 918 (1949).
[3] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014(1951).
[4] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectr. 5, 474 (1960).
[5] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[6J IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
[7] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).
a,j V\ CH3 deg. stretch. 2965 C ia 2965 (9) SF(v2»).
v-l CH3 sym. stretch. 2872 C ia 2872 (8)
v-.i CH2 sym. stretch. 2853 D ia 2853 (8 )
V4 CH.} deg. deform. 1460 C ia 1460 (2) SF(ia22 ).
Va CH 2 scissors 1442 D ia 1442 (3)
V* CH.( sym. deform. 1382 C ia CF[9],
V 7 CH 2 wag. 1361 D ia CF[9],
v« CH3 rock. 1151 C ia 1151(4)
CC stretch. 1059 C ia 1059 (5)
I'll) CC stretch. 837 C ia 837 (6 )
I'll CCC deform. 425 C ia 425 (4)
CLu ^12 CH3 deg. stretch. 2968 C 2968 S ia SF(p27 ).
Via CH 2 anti, stretch. 2930 C 2930 S ia
V1 4 CH 3 deg. deform. 1461 B 1461 S ia SF(r’3„).
V\a CH 2 twist. 1257 C 1257 W ia
(solid)
Vui CH3 rock. 948 B 948 M ia
v 1
7
CH 2 rock., 731 B 731 S ia
VlH CH,j-CH 2 torsion 194 E ia CF[9J.
Vu, CH»-CH 2 torsion. 102 E ia CF[9],
b„ vw CH 3 deg. stretch. 2965 C ia 2965 (9) SF(^i).
v-n CH 2 anti, stretch. 2912 C ia 2912(4)
V22 CH 3 deg. deform. 1460 C ia 1460 (2) SF^).v2:, CH 2 twist. 1300 C ia 1300 (4)
V>4 CH3 rock. 1180 D ia CF[9],
v-ia CH 2 rock. 803 D ia CF[9],
V'Hy CH3-CH 2 torsion. 225 E ia CF[9],
bu v-n CH3 deg. stretch. 2968 C 2968 S ia SFUq 2 ).
V-1H CH3 sym. stretch. 2870 C 2870 S ia OV(r2!) ).
Vn, CH 2 sym. stretch. 2870 C 2870 S ia OV(r2S ).
V-M) CH3 deg. deform. 1461 B 1461 S ia SF(i/u ),
OV^n).v-.u CH 2 scissors. 1461 C 1461 S ia OV(t'3n).
v-.n CH3 sym. deform. 1379 B 1379 M ia
V-.VA CH 2 wag. 1290 B 1290 W ia
V-.14 CC stretch. 1009 C 1009 W ia
(solid)
V35 CH3 rock. 964 B 964 M ia
V-M CCC deform. 271 E ia CF[9J.
References[lj R. N. Sheppard and G. J. Szasz, J. Cliem. Phys. 17, 86 (1949).
|2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
[3| R. T. Shimanouchi and S. Mizushima. J,. Chem. Phys. 17, 1102 (1949).
[4] R. S. Mizushima and T. Shimanouchi, J. Am. Chem. Soc. 71, 1320 (1949).
[5] IR.R. J. K. Brown, N. Sheppard, and D. M. Simpson, Phil. Trans. Roy. Soc. (London) 247A,35 (1954).
[6| Th. R. I. Podlovchenko and M. M. Sushchinskii. Optika i spektroskopiya 2, 49 (1957).
[7] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectroscopy 5, 474 (1960).
[8] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
|9] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).
50
Molecule: n-Butane CH3CH2CH2CH3(gauche form)
No. 55
Symmetry C2 Symmetry number=2
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~ ] cm ~1
(Liquid) (Liquid)
a P CH.t deg. stretch. a2968 CP> CH3 deg. stretch. a2968 CPi CH 2 anti, stretch. a2920 DPi CH3 sym. stretch. a2870 CP-, CH 2 sym. stretch. a2860 DPi CH3 deg. deform. a 1460 C
P CH.t deg. deform. a 1460 CP< CH 2 scissors a 1450 DPi CH3 sym. deform. a 1380 CPin CH> wag. 1350 C 1350 WPi CH 2 twist. 1281 C 1281 (0)
P 2 CH3 rock. 1168 D 1168 (0)
Pli CC stretch. 1077 D 1077(1)
P-
1
CH 3 rock. 980 D 980 (2) OV(p32 ).
P.> CC stretch. 827 D 827 (6)
P« CH 2 rock. 788 C 788 M 789 (2)
P 7 CCC deform. 320 C 320(1)
Pk CH 3-CH 2 torsion 201 E CF[5J.
Pii CH2-CH 2 torsion 101 E CF[5],
b Po CH3 deg. stretch. a2968 CP>1 CH3 deg. stretch. a2968 CP-2 CH 2 anti, stretch. a2920 DP-3 CH3 sym. stretch. a2870 CVia CH -2 sym. stretch. a2860 DV>:, C
H
3 deg. deform. a 1460 CP-« CH3 deg. deform. a 1460 CPi 7 CH 2 scissors a 1450 DPk CH3 sym. deform. a 1380 C
CH 2 wag. 1370 D 1370 VWPiO CH 2 twist. 1233 C 1233 WPil CC stretch. 1133 D 1133 MPi2 CH3 rock. 980 D 980 (2) OV(p 4 ).
Pi:i CH3 rock. 955 C 955 (lb)
Pi 4 CH -2 rock. 747 C 747 S
Pi5 CCC deform. 469 D CF[5J.
Pi« CH3-CH 2 torsion 197 E CF[5J.
a Deduced from the corresponding frequencies of the trans form.
References
[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).
[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
[3] R. S. Mizushima and T. Shimanouchi, J. Am. Chem. Soc. 71, 1320 (1949).
[4] Th. R. I. Podlovchenko and M. M. Sushchinskii, Optika i spektroskopiya 2, 49 (1957).
[5] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169(1965).
51
Molecule: Benzene CeH6
No. 56
Symmetry D6h Symmetry number = 12
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
Infrared Raman Comments
cm~' cm~'
(Liquid)
a \ f/ Vi CH stretch. 3062 C ia 3061.9 VS, p
V-z Ring stretch. 992 C ia 991.6 VS, p
(breathing)
d'lff V-.i CH bend. 1326 E ia 1326 VWa>„ Va CH bend. 673 B 673 S ia
bm Vr, CH stretch. 3068 C 3067.57 VW ia
(solid)
Vh Ring deform. 1010 C 1010 W ia
(solid)
b>,i V- CH bend. 995 E ia ia OC[2],
Vh Ring deform. 703 E ia ia OC[l,2J.
b>„ Vn Ring stretch. 1310 C 1310 W ia
(Kekule) (liquid)
VU ) CH bend. 1150 C 1150 W ia
(liquid)
eta Vii CH bend. 849 C ia 848.9 M, dp
e\„ Viz CH stretch. 3063 E1 3080 S
[3030 Sia FR(ri:i + %).
(liquid)
Viz Ring stretch. 1486 B 1486 S ia
+ deform. (gas)
Via CH bend. 1038 B 1038 S ia
(gas)
e-in Viz CH stretch. 3047 C ia 3046.8 S, dp
11606.4 S, dpV\ H Ring stretch. 1596 E ia
11584.6 S, dpER(r2 + p ih ).
Vi 7 CH bend. 1178 C ia 1178.0 S, dp
ViH Ring deform. 606 C ia 605.6 S, dp
e-zu Via CH bend. 975 C 975 W ia
(liquid)
V-ZQ Ring deform. 410 C1 417.7
1 403.0ia
(solid)
References
[1] IR.R. N. Herzfeld, C. K. Ingold and H. G. Poole. J. Chem. Soc. 316 (1946).
[2] IR. R. D. Mair and D. F. Hornig, J. Chem. Phys. 17, 1236 (1949).
[3] IR. H. Spedding and D. H. Whiffen, Proc. Roy. Soc. (London) A2 3 8, 245 (1956).
[4] Th. S. Califano and B. Crawford. Jr., Speetroehim. Acta 16, 889 (1960).
[5] Th. J. R. Scherer and J. Overend, Speetroehim. Acta 17, 719 (1961).
[6] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).
52
Molecule: Benzene-<i(; C«D«
No. 57
Symmetry D6h Symmetry number= 12
Selected
Sym.
classNo.
Approximate
type of modevalue of
fre-
quency
Infrared Raman Comments
cm -1 cm 1
(Liquid)
a i</ V\ CD stretch. 2293 C ia 2292.6 VS, p
V-2 Ring stretch. 943 C ia 943.2 VS, p
(breathing)
CL 2 <i V-.f CD bend. 1037 E ia ia oqij.
CL'lu Va CD bend. 497 C 496.5 S ia
(liquid)
b\n Vt, CD stretch. 2292 E 2292 VW ia OC[lJ.
(solid)
1 970.48
Ring deform. 969 C 969.77
[ 966.76
ia
(solid)
biti Vi CD bend. 827 E ia ia OC[l J.
Vh Ring deform. 601 E ia ia OC[lJ.
11287.51
b-2u VH Ring stretch. 1286 C 1286.41 ia
(Kekule)[1285.14
(solid)
Cio CD bend. 824 Cf 825.2
{ 822.57ia
(solid)
e Ul Vu CD bend. 662 C ia 661.7 M, dp
Ci a Vvi CD stretch. 2287 C 2287 S ia
(gas)
Vi 3 Ring stretch. 1335 B 1335 M ia
+ deform. (gas)
CD bend. 814 B 814 S ia
(gas)
e-m V\:, CD stretch. 2265 C ia 2264.9 S, dp
t^n; Ring stretch. 1552 C ia 1551.5 S, dp
^17 CD bend. 867 C ia 867.3 S, dp
ClH Ring deform. 577 C ia 577.4 M, dp’ 799.91
797.37
e-2 u V\f) CD bend. 795 C 794.64
790.9
ia
1 790.3
i (solid)
V-U) Ring deform. 352 E ia ia oqij.
References
[1] IR.R. N. Herzfeld, C. K. Ingold and H. G. Poole, J. Chem. Soc. 316 (1946).
[2] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16 , 889 (1960).
[3] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).
[4] IR. D. A. Dows and A. L. Pratt, Spectrochim. Acta 18 , 433 (1962).
[5] IR. J. L. Hollenberg andD. A. Dows, J. Chem. Phys. 37 , 1300 (1962).
53
No. 58Molecule: Cyclohexane C3H12
Symmetry D3h Symmetry number= 6
Selected
Sym.
classNo.
Approximate
type of mode
value of
fre-
quency
Infrared Raman Comments
cm _1 cm~ 1
(Liquid)
Cllg P\ CH2 anti, stretch. 2930 E ia(2938 VS,p
[2923 VS,pFR(2 1/3).
v2 CH 2 sym. stretch. 2852 C ia 2852 VS,p
P3 CH2 scissors 1465 C ia 1465 M,pP4 CH 2 rock. 1157 C ia 1157 S,p
Vh CC stretch. 802 C ia 802 VS,pV6 CCC deform. 383 C ia 383 M,p
+ CC torsion
d\u V7 CH 2 twist, (vs) 1383 C ia, 1383* ia CF[3,5],
p» CH2 wag. (p7) 1157 C ia, 1157* ia CF[3,5],
P9 CC stretch. 1057 C ia, 1057* ia CF[3,5].
+ CC torsion
a 2g V\o CH 2 wag. 1437 C ia, 1437* ia CF[3,5].
P}1 CH 2 twist. 1090 C ia, 1090* ia CF[3,5].
a2u V\ 2 CH 2 anti, stretch. 2915 E 2915 M ia
P\3 CH 2 sym. stretch. 2860 E ia SF(v2,pis,v26).
P\\ CH2 scissors 1437 C 1437 M ia
P 15 CH2 rock. (^16) 1030 D(1040 M[1016
M
ia FR(i^23 + P32).
*^16 CCC deform. (z^i 5 ) 523 A 523 W ia
eg P\ 7 CH 2 anti, stretch. 2930 E ia SF(i'i,j'i 2 , ^5 ).
PlS CH2 sym. stretch. 2897 E ia 2897 M,vbP 19 CH2 scissors 1443 C ia 1443 S,dp
P20 CH2 wag. 1347 C ia 1347 S,dp
P21 CH 2 twist. 1266 C ia 1266 VS,dpP22 CC stretch. 1027 C ia 1027 VS,dpP23 CH 2 rock. 785 C ia, 785* 785 VW,dpP24 CCC deform. 426 C ia 426 S,dp
+ CC torsion
eu P25 CH2 anti, stretch. 2933 A 2933 VS ia
P26 CH 2 sym. stretch. 2863 A 2863 VS ia
P27 CH 2 scissors 1457 A 1457 VS ia
P2H CH 2 wag. 1355 B 1355 W ia
P23 CH 2 twist. 1261 A 1261 S ia
P30 CH 2 rock. 907 B 907 S ia
P31 CC stretch. 863 A 863 S ia
P32 CCC deform. 248 C 248 VW ia
+ CC torsion (liquid)
Note 1. Reference 3 gives the frequencies calculated from the modified Urey-
Bradley force constants for hydrocarbons. Reference 5 gives those from the general
internal force constants for hydrocarbons. These two sets of calculated frequencies
are in agreement with each other within the deviation of 65 cm* 1 for the A tu and A 2g
vibrations.
Note 2. Reference 4 gives different assignments for the CH 2 rocking and skeletal
deformation vibrations.
Note 3. The frequencies with asterisk are observed in the crystalline state at about
90 °K (ref. 9).
Note 4. An alternative assignment for 1^5 is 910 cm* 1 (see refs. 9 and 3).
54
References
[1] R.
[2] R.
[3] IR.Th.
1 4] IR.R.
[5] Th.
[6] Th.
[7] Th.
[8] IR.
[9] IR.
A. Langseth and B. Bak, J. Chem. Phys. 8, 403 (1940).
N. I. Peokof’eva, L. M. Sverdlov and M. M. Sushchinskii, Optics and Spectros.
15 , 250 (1963).
H. Takah ashi, T. Shimanouchi, K. Fukushima, and T. Miyazawa, J. Mol. Spec-
troscopy 13 , 43 (1964).
F. A. Miller and H. R. Colob, Spectrochim. Acta 20, 1517 (1964).
R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).
H. Takahashi and T. Shimanouchi, to he published.
C. W. Beckett, K. S. Pitzer, and R. Spitzer, J. Am. Chem. Soc. 69, 2488 (1947).
S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39 , 2757 (1963) and thesis S.
Abramowitz.
D. A. Dows, J. Mol. Spectroscopy 16 , 302 (1965).
55
Molecule: Cyclohexane-di 2
No. 59
CeDi2
Symmetry D3h Symmetry number= 6
Sym.
classNo.
Approximate
type of mode
Selected
value of
fre-
quency
1 nfrared Raman Comments
cm 1 cm~'
(Cas) (Liquid)
am to CD, anti, stretch. 2152 C ia 2152 VS, p
e. CD, sym. stretch. 2082 C ia 2082 VS, p
V:\ CD, scissors 1117 C ia 1117 M,
p
Va CD, rock. 1012 C ia 1012 W.pf.-> CC stretch. 723 C ia 723 VS, p
f|i CCC deform. 298 C ia 298 W,p+ CC torsion
a w, v- CD, twist, (eH ) 864 E ia ia CF|4|.
CD, wag. (f 7 ) 842 E ia ia CF[4|.
f«l CC stretch. + CC 1187 E ia ia CF|4|.
torsion
a>,i f 10 CD, wag. 1126 E ia ia CE|4|.
fll CD, twist. 778 E ia ia CE|4|.
a2u Vvi CD, anti, stretch. 2206 C 2206 VS ia ON <f,-,).
v I. t CD, sym. stretch. • 2108 C 2108 VS ia ( ) \ ( e,(i ).
f|4 CD, scissors 1091 B 1091 VS ia
fir. CD, rock. (f l(i ) 917 A 917 VS ia
fm CCC deform. (f|.-,) 395 B 395 S ia
f|7 CD, anti, stretch. 2199 C ia 2199 VS. dp
f|K CD, sym. stretch. 21(14 C ia 2104 \ S, dpfin CD, scissors 1071 C ia 1071 M, dpv>» CD, wag. 1212 C ia 1212 M, dpv>\ CD, twist. 937 C ia 937 S. dp
v-ll CC stretch. 795 C ia 795 S. dp
faa CD, rock. 637 C ia 637 \V, dp
fji CCC deform. + CC 373 C. ia 373 M, dptorsion
e„ 17,.-, CD, anti, stretch. 2206 C 2206 VS ia OV(f ,,).
V-M CD, sym. stretch. 2108 C 2108 VS ia OV(f| ;i ).
Vn CD, scissors 1069 C 1069 \I ia
(liquid)
V-1H CD, wag. 1 165 A 1 165 \ S ia
CD, twist. 991 A 991 VS ia
f;in CD, rock. 687 B 687 S ia
V:n C(^ stretch. 720 A 720 S ia
fill' CCC deform. + CC 203 C ia CFtorsion
Note I. As for the calculated frequencies, see C (iH|,.
References
[1
] IR.
[2] R.
[3] IR.R.
[4] IR.R.Th.
S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963) and thesis
S. Abramowitz.
N. I. Peokof’eva, L. M. Sverdlov, and M. M. Sushehinskii, Optics and Spectros.
15, 250 (1963).
F. A. Miller and H. R. Golob, Spectrochim Acta 20, 1517 (1964).
H. Takahashi and T. Shimanouchi, to be published.
5,6
U.S. GOVERNMENT PRINTING OFFICE : 1967 OL— 217-094
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